molecular dipoles of charged molecules

Axel akoh... at
Sun Oct 19 01:32:37 UTC 2008


this is a bit of a badly conditioned problem, but i noticed
that the molecular dipole value computed for charged molecules
does not take out any net charge and thus makes the resulting
dipole strongly position dependent, and thus practically useless.

i've met the same problem while writing a visualization tool for
VMD and ultimately decided to remove the total charge at the
center of the molecule to retain position independent results
(and visualizations).

are there any opinions on this matter?
or even examples for where the current
implementation is useful.


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